Information card for entry 2208117

Structure parameters

• Chemical name: 1-Hydroxy-1-phosphono-2-(trimethylarsonium-1-yl)ethanephosphonate monohydrate
• Formula: C5 H17 As O8 P2
• Calculated formula: C5 H17 As O8 P2
• SMILES: [As+](C)(CC(P(=O)(O)[O-])(P(=O)(O)O)O)(C)C.O
• Title of publication: 1-Hydroxy-1-phosphono-2-(trimethylarsonium-1-yl)ethanephosphonate monohydrate
• Authors of publication: Michael P. Hudock; Rong Cao; Yonghui Zhang; Scott R. Wilson; Eric Oldfield
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o843 - o845
• a: 7.171 ± 0.008 Å
• b: 10.487 ± 0.012 Å
• c: 16.849 ± 0.019 Å
• α: 90°
• β: 97.284 ± 0.016°
• γ: 90°
• Cell volume: 1257 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes